potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate

C52H101KN2O7 — CID 171562674

IUPACpotassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC[O-].CCCCCCCCCCCOC(=O)CCCCCCN1CCC(OC(=O)CCN(C)C)C1.[K+]
InChIInChI=1S/C27H52N2O4.C25H49O3.K/c1-4-5-6-7-8-9-10-13-16-23-32-26(30)17-14-11-12-15-20-29-22-18-25(24-29)33-27(31)19-21-28(2)3;1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26;/h25H,4-24H2,1-3H3;24H,3-23H2,1-2H3;/q;-1;+1
InChIKeyPDTPUIVXPRGSET-UHFFFAOYSA-N
MW905.48 g/mol
LogP9.68
Rot. Bonds43

About potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate

potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate (PubChem CID 171562674) has the molecular formula C52H101KN2O7 and a molecular weight of 905.48 g/mol. Its IUPAC name is potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namepotassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate
PubChem CID171562674
Molecular FormulaC52H101KN2O7
Molecular Weight905.48 g/mol
Exact Mass904.72
IUPAC Namepotassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC[O-].CCCCCCCCCCCOC(=O)CCCCCCN1CCC(OC(=O)CCN(C)C)C1.[K+]
InChIInChI=1S/C27H52N2O4.C25H49O3.K/c1-4-5-6-7-8-9-10-13-16-23-32-26(30)17-14-11-12-15-20-29-22-18-25(24-29)33-27(31)19-21-28(2)3;1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26;/h25H,4-24H2,1-3H3;24H,3-23H2,1-2H3;/q;-1;+1
InChIKeyPDTPUIVXPRGSET-UHFFFAOYSA-N
XLogP9.68
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.48
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
CID 171562654
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate
CID 171562701
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-3-(5-nonoxy-5-oxopentyl)piperidin-4-yl]hexanoate
CID 167523577
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium
CID 171562677
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221

Frequently Asked Questions

What is the IUPAC name of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate?
The IUPAC name of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate (CID 171562674) is potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC[O-].CCCCCCCCCCCOC(=O)CCCCCCN1CCC(OC(=O)CCN(C)C)C1.[K+].
What is the InChIKey of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate?
The InChIKey is PDTPUIVXPRGSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O4.C25H49O3.K/c1-4-5-6-7-8-9-10-13-16-23-32-26(30)17-14-11-12-15-20-29-22-18-25(24-29)33-27(31)19-21-28(2)3;1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26;/h25H,4-24H2,1-3H3;24H,3-23H2,1-2H3;/q;-1;+1.
What are the key properties of potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate?
potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate has a molecular weight of 905.48 g/mol, XLogP of 9.68, 43 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 171562674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).